data_30502 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30502 _Entry.Title ; Solution structure of ZZZ3 ZZ domain in complex with histone H3K4ac peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-27 _Entry.Accession_date 2018-07-27 _Entry.Last_release_date 2018-08-08 _Entry.Original_release_date 2018-08-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30502 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Zhang Y. . . . 30502 2 T. Kutateladze T. G. . . 30502 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ZZ domain' . 30502 ZZZ3 . 30502 chromatin . 30502 'gene regulation' . 30502 histone . 30502 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30502 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 194 30502 '15N chemical shifts' 62 30502 '1H chemical shifts' 409 30502 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-03-08 2018-07-27 update author 'update entry citation' 30502 1 . . 2018-09-12 2018-07-27 original author 'original release' 30502 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E86 . 30502 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30502 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-018-06247-5 _Citation.PubMed_ID 30217978 _Citation.Full_citation . _Citation.Title ; The ZZ-type zinc finger of ZZZ3 modulates the ATAC complex-mediated histone acetylation and gene activation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3759 _Citation.Page_last 3759 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wenyi Mi W. . . . 30502 1 2 Yi Zhang Y. . . . 30502 1 3 Jie Lyu J. . . . 30502 1 4 Xiaolu Wang X. . . . 30502 1 5 Qiong Tong Q. . . . 30502 1 6 Danni Peng D. . . . 30502 1 7 Yongming Xue Y. . . . 30502 1 8 Adam Tencer A. H. . . 30502 1 9 Hong Wen H. . . . 30502 1 10 Wei Li W. . . . 30502 1 11 Tatiana Kutateladze T. G. . . 30502 1 12 Xiaobing Shi X. . . . 30502 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30502 _Assembly.ID 1 _Assembly.Name 'ZZ-type zinc finger-containing protein 3, H3K4ac' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A B yes . . . . . . 30502 1 2 entity_2 2 $entity_2 B A yes . . . . . . 30502 1 3 'entity_ZN, 1' 3 $entity_ZN C B no . . . . . . 30502 1 4 'entity_ZN, 2' 3 $entity_ZN D B no . . . . . . 30502 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 CYS 13 13 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 2 coordinate single . 1 . 1 CYS 16 16 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 3 coordinate single . 1 . 1 CYS 40 40 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 4 coordinate single . 1 . 1 CYS 43 43 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 5 coordinate single . 1 . 1 CYS 28 28 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 6 coordinate single . 1 . 1 CYS 31 31 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 7 coordinate single . 1 . 1 HIS 53 53 NE2 . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 8 coordinate single . 1 . 1 HIS 57 57 NE2 . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30502 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30502 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSVQHVGFKCDNCGIEP IQGVRWHCQDCPPEMSLDFC DSCSDCLHETDIHKEDHQLE PIYR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7279.126 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30502 1 2 . PRO . 30502 1 3 . LEU . 30502 1 4 . GLY . 30502 1 5 . SER . 30502 1 6 . VAL . 30502 1 7 . GLN . 30502 1 8 . HIS . 30502 1 9 . VAL . 30502 1 10 . GLY . 30502 1 11 . PHE . 30502 1 12 . LYS . 30502 1 13 . CYS . 30502 1 14 . ASP . 30502 1 15 . ASN . 30502 1 16 . CYS . 30502 1 17 . GLY . 30502 1 18 . ILE . 30502 1 19 . GLU . 30502 1 20 . PRO . 30502 1 21 . ILE . 30502 1 22 . GLN . 30502 1 23 . GLY . 30502 1 24 . VAL . 30502 1 25 . ARG . 30502 1 26 . TRP . 30502 1 27 . HIS . 30502 1 28 . CYS . 30502 1 29 . GLN . 30502 1 30 . ASP . 30502 1 31 . CYS . 30502 1 32 . PRO . 30502 1 33 . PRO . 30502 1 34 . GLU . 30502 1 35 . MET . 30502 1 36 . SER . 30502 1 37 . LEU . 30502 1 38 . ASP . 30502 1 39 . PHE . 30502 1 40 . CYS . 30502 1 41 . ASP . 30502 1 42 . SER . 30502 1 43 . CYS . 30502 1 44 . SER . 30502 1 45 . ASP . 30502 1 46 . CYS . 30502 1 47 . LEU . 30502 1 48 . HIS . 30502 1 49 . GLU . 30502 1 50 . THR . 30502 1 51 . ASP . 30502 1 52 . ILE . 30502 1 53 . HIS . 30502 1 54 . LYS . 30502 1 55 . GLU . 30502 1 56 . ASP . 30502 1 57 . HIS . 30502 1 58 . GLN . 30502 1 59 . LEU . 30502 1 60 . GLU . 30502 1 61 . PRO . 30502 1 62 . ILE . 30502 1 63 . TYR . 30502 1 64 . ARG . 30502 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30502 1 . PRO 2 2 30502 1 . LEU 3 3 30502 1 . GLY 4 4 30502 1 . SER 5 5 30502 1 . VAL 6 6 30502 1 . GLN 7 7 30502 1 . HIS 8 8 30502 1 . VAL 9 9 30502 1 . GLY 10 10 30502 1 . PHE 11 11 30502 1 . LYS 12 12 30502 1 . CYS 13 13 30502 1 . ASP 14 14 30502 1 . ASN 15 15 30502 1 . CYS 16 16 30502 1 . GLY 17 17 30502 1 . ILE 18 18 30502 1 . GLU 19 19 30502 1 . PRO 20 20 30502 1 . ILE 21 21 30502 1 . GLN 22 22 30502 1 . GLY 23 23 30502 1 . VAL 24 24 30502 1 . ARG 25 25 30502 1 . TRP 26 26 30502 1 . HIS 27 27 30502 1 . CYS 28 28 30502 1 . GLN 29 29 30502 1 . ASP 30 30 30502 1 . CYS 31 31 30502 1 . PRO 32 32 30502 1 . PRO 33 33 30502 1 . GLU 34 34 30502 1 . MET 35 35 30502 1 . SER 36 36 30502 1 . LEU 37 37 30502 1 . ASP 38 38 30502 1 . PHE 39 39 30502 1 . CYS 40 40 30502 1 . ASP 41 41 30502 1 . SER 42 42 30502 1 . CYS 43 43 30502 1 . SER 44 44 30502 1 . ASP 45 45 30502 1 . CYS 46 46 30502 1 . LEU 47 47 30502 1 . HIS 48 48 30502 1 . GLU 49 49 30502 1 . THR 50 50 30502 1 . ASP 51 51 30502 1 . ILE 52 52 30502 1 . HIS 53 53 30502 1 . LYS 54 54 30502 1 . GLU 55 55 30502 1 . ASP 56 56 30502 1 . HIS 57 57 30502 1 . GLN 58 58 30502 1 . LEU 59 59 30502 1 . GLU 60 60 30502 1 . PRO 61 61 30502 1 . ILE 62 62 30502 1 . TYR 63 63 30502 1 . ARG 64 64 30502 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30502 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARTXQTAR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 975.104 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 30502 2 2 . ARG . 30502 2 3 . THR . 30502 2 4 . ALY . 30502 2 5 . GLN . 30502 2 6 . THR . 30502 2 7 . ALA . 30502 2 8 . ARG . 30502 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 30502 2 . ARG 2 2 30502 2 . THR 3 3 30502 2 . ALY 4 4 30502 2 . GLN 5 5 30502 2 . THR 6 6 30502 2 . ALA 7 7 30502 2 . ARG 8 8 30502 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30502 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 30502 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30502 3 ZN 'Three letter code' 30502 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 30502 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30502 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ZZZ3 . 30502 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30502 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30502 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30502 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30502 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30502 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30502 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30502 ZN [Zn++] SMILES CACTVS 3.341 30502 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30502 ZN [Zn+2] SMILES ACDLabs 10.04 30502 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30502 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30502 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30502 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30502 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30502 ZN stop_ save_ save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 30502 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E6I _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30502 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30502 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30502 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30502 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 30502 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 30502 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 30502 ALY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30502 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 30502 ALY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OH OH OH OH . O . . N 0 . . . 1 no no . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 30502 ALY CH CH CH CH . C . . N 0 . . . 1 no no . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 30502 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 30502 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 30502 ALY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 30502 ALY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 30502 ALY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 30502 ALY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 30502 ALY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 30502 ALY N N N N . N . . N 0 . . . 1 no no . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 30502 ALY C C C C . C . . N 0 . . . 1 no no . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 30502 ALY O O O O . O . . N 0 . . . 1 no no . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 30502 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 30502 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 30502 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 30502 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 30502 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 no no . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 30502 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 no no . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 30502 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 no no . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 30502 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 no no . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 30502 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 no no . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 30502 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 no no . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 30502 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 no no . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 30502 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 no no . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 30502 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 no no . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 30502 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 30502 ALY H H H 1HN . H . . N 0 . . . 1 no no . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 30502 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 30502 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 30502 ALY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OH CH no N 1 . 30502 ALY 2 . SING CH CH3 no N 2 . 30502 ALY 3 . SING CH NZ no N 3 . 30502 ALY 4 . SING CH3 HH31 no N 4 . 30502 ALY 5 . SING CH3 HH32 no N 5 . 30502 ALY 6 . SING CH3 HH33 no N 6 . 30502 ALY 7 . SING NZ CE no N 7 . 30502 ALY 8 . SING NZ HZ no N 8 . 30502 ALY 9 . SING CE CD no N 9 . 30502 ALY 10 . SING CE HE3 no N 10 . 30502 ALY 11 . SING CE HE2 no N 11 . 30502 ALY 12 . SING CD CG no N 12 . 30502 ALY 13 . SING CD HD3 no N 13 . 30502 ALY 14 . SING CD HD2 no N 14 . 30502 ALY 15 . SING CG CB no N 15 . 30502 ALY 16 . SING CG HG3 no N 16 . 30502 ALY 17 . SING CG HG2 no N 17 . 30502 ALY 18 . SING CB CA no N 18 . 30502 ALY 19 . SING CB HB3 no N 19 . 30502 ALY 20 . SING CB HB2 no N 20 . 30502 ALY 21 . SING CA N no N 21 . 30502 ALY 22 . SING CA C no N 22 . 30502 ALY 23 . SING CA HCA no N 23 . 30502 ALY 24 . SING N H no N 24 . 30502 ALY 25 . SING N H2 no N 25 . 30502 ALY 26 . DOUB C O no N 26 . 30502 ALY 27 . SING C OXT no N 27 . 30502 ALY 28 . SING OXT HXT no N 28 . 30502 ALY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30502 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 4 nM H3K4ac, 7 % [U-99% 2H] D2O, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ZZ domain of ZZZ3' '[U-13C; U-15N]' . . 1 $entity_1 . . 2 . . mM . . . . 30502 1 2 H3K4ac 'natural abundance' . . 2 $entity_2 . . 4 . . nM . . . . 30502 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 30502 1 4 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 30502 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30502 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 30502 1 pH 7 . pH 30502 1 pressure 1 . atm 30502 1 temperature 298 . K 30502 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30502 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30502 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30502 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30502 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30502 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30502 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30502 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30502 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30502 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30502 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30502 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30502 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30502 _Software.ID 5 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30502 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30502 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30502 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30502 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30502 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 900 . . . 30502 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 30502 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30502 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY 13C/15N filtered' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30502 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30502 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30502 1 4 '3D filtered 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30502 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30502 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30502 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30502 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30502 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30502 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Ambiguity of geminal atoms or geminal methyl proton groups is 2.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY 13C/15N filtered' . . . 30502 1 2 '3D 1H-13C NOESY' . . . 30502 1 3 '3D 1H-15N NOESY' . . . 30502 1 4 '3D filtered 1H-13C NOESY' . . . 30502 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.458 0.001 . . . . . . B 2 PRO HA . 30502 1 2 . 1 1 2 2 PRO HB2 H 1 1.937 0.006 . . . . . . B 2 PRO HB2 . 30502 1 3 . 1 1 2 2 PRO HB3 H 1 2.290 0.002 . . . . . . B 2 PRO HB3 . 30502 1 4 . 1 1 2 2 PRO HG2 H 1 1.991 0.003 . . . . . . B 2 PRO HG2 . 30502 1 5 . 1 1 2 2 PRO HD2 H 1 3.547 0.008 . . . . . . B 2 PRO HD2 . 30502 1 6 . 1 1 2 2 PRO CA C 13 63.126 0.034 . . . . . . B 2 PRO CA . 30502 1 7 . 1 1 2 2 PRO CB C 13 32.335 0.013 . . . . . . B 2 PRO CB . 30502 1 8 . 1 1 2 2 PRO CG C 13 27.144 0.012 . . . . . . B 2 PRO CG . 30502 1 9 . 1 1 2 2 PRO CD C 13 49.664 0.058 . . . . . . B 2 PRO CD . 30502 1 10 . 1 1 3 3 LEU H H 1 8.551 0.009 . . . . . . B 3 LEU H . 30502 1 11 . 1 1 3 3 LEU HA H 1 4.339 0.002 . . . . . . B 3 LEU HA . 30502 1 12 . 1 1 3 3 LEU HB2 H 1 1.661 0.000 . . . . . . B 3 LEU HB2 . 30502 1 13 . 1 1 3 3 LEU HB3 H 1 1.598 0.003 . . . . . . B 3 LEU HB3 . 30502 1 14 . 1 1 3 3 LEU HG H 1 0.924 0.001 . . . . . . B 3 LEU HG . 30502 1 15 . 1 1 3 3 LEU HD11 H 1 0.924 0.006 . . . . . . B 3 LEU HD11 . 30502 1 16 . 1 1 3 3 LEU HD12 H 1 0.924 0.006 . . . . . . B 3 LEU HD12 . 30502 1 17 . 1 1 3 3 LEU HD13 H 1 0.924 0.006 . . . . . . B 3 LEU HD13 . 30502 1 18 . 1 1 3 3 LEU HD21 H 1 0.884 0.004 . . . . . . B 3 LEU HD21 . 30502 1 19 . 1 1 3 3 LEU HD22 H 1 0.884 0.004 . . . . . . B 3 LEU HD22 . 30502 1 20 . 1 1 3 3 LEU HD23 H 1 0.884 0.004 . . . . . . B 3 LEU HD23 . 30502 1 21 . 1 1 3 3 LEU CA C 13 55.574 0.014 . . . . . . B 3 LEU CA . 30502 1 22 . 1 1 3 3 LEU CB C 13 42.283 0.023 . . . . . . B 3 LEU CB . 30502 1 23 . 1 1 3 3 LEU CG C 13 27.093 0.060 . . . . . . B 3 LEU CG . 30502 1 24 . 1 1 3 3 LEU CD1 C 13 24.890 0.024 . . . . . . B 3 LEU CD1 . 30502 1 25 . 1 1 3 3 LEU CD2 C 13 23.643 0.005 . . . . . . B 3 LEU CD2 . 30502 1 26 . 1 1 3 3 LEU N N 15 122.747 0.015 . . . . . . B 3 LEU N . 30502 1 27 . 1 1 4 4 GLY H H 1 8.409 0.006 . . . . . . B 4 GLY H . 30502 1 28 . 1 1 4 4 GLY HA3 H 1 3.977 0.005 . . . . . . B 4 GLY HA3 . 30502 1 29 . 1 1 4 4 GLY CA C 13 45.387 0.012 . . . . . . B 4 GLY CA . 30502 1 30 . 1 1 4 4 GLY N N 15 109.167 0.085 . . . . . . B 4 GLY N . 30502 1 31 . 1 1 5 5 SER H H 1 8.110 0.001 . . . . . . B 5 SER H . 30502 1 32 . 1 1 5 5 SER HA H 1 4.500 0.002 . . . . . . B 5 SER HA . 30502 1 33 . 1 1 5 5 SER HB2 H 1 3.824 0.001 . . . . . . B 5 SER HB2 . 30502 1 34 . 1 1 5 5 SER CA C 13 58.071 0.008 . . . . . . B 5 SER CA . 30502 1 35 . 1 1 5 5 SER CB C 13 64.091 0.004 . . . . . . B 5 SER CB . 30502 1 36 . 1 1 5 5 SER N N 15 115.152 0.068 . . . . . . B 5 SER N . 30502 1 37 . 1 1 6 6 VAL H H 1 8.211 0.009 . . . . . . B 6 VAL H . 30502 1 38 . 1 1 6 6 VAL HA H 1 3.944 0.007 . . . . . . B 6 VAL HA . 30502 1 39 . 1 1 6 6 VAL HB H 1 1.995 0.000 . . . . . . B 6 VAL HB . 30502 1 40 . 1 1 6 6 VAL HG11 H 1 0.917 0.003 . . . . . . B 6 VAL HG11 . 30502 1 41 . 1 1 6 6 VAL HG12 H 1 0.917 0.003 . . . . . . B 6 VAL HG12 . 30502 1 42 . 1 1 6 6 VAL HG13 H 1 0.917 0.003 . . . . . . B 6 VAL HG13 . 30502 1 43 . 1 1 6 6 VAL HG21 H 1 0.608 0.012 . . . . . . B 6 VAL HG21 . 30502 1 44 . 1 1 6 6 VAL HG22 H 1 0.608 0.012 . . . . . . B 6 VAL HG22 . 30502 1 45 . 1 1 6 6 VAL HG23 H 1 0.608 0.012 . . . . . . B 6 VAL HG23 . 30502 1 46 . 1 1 6 6 VAL CA C 13 62.916 0.031 . . . . . . B 6 VAL CA . 30502 1 47 . 1 1 6 6 VAL CB C 13 32.897 0.002 . . . . . . B 6 VAL CB . 30502 1 48 . 1 1 6 6 VAL CG1 C 13 21.281 0.048 . . . . . . B 6 VAL CG1 . 30502 1 49 . 1 1 6 6 VAL CG2 C 13 20.630 0.018 . . . . . . B 6 VAL CG2 . 30502 1 50 . 1 1 6 6 VAL N N 15 123.392 0.125 . . . . . . B 6 VAL N . 30502 1 51 . 1 1 7 7 GLN H H 1 8.441 0.003 . . . . . . B 7 GLN H . 30502 1 52 . 1 1 7 7 GLN HA H 1 4.667 0.015 . . . . . . B 7 GLN HA . 30502 1 53 . 1 1 7 7 GLN HB2 H 1 1.980 0.003 . . . . . . B 7 GLN HB2 . 30502 1 54 . 1 1 7 7 GLN HB3 H 1 1.814 0.006 . . . . . . B 7 GLN HB3 . 30502 1 55 . 1 1 7 7 GLN HG2 H 1 2.187 0.004 . . . . . . B 7 GLN HG2 . 30502 1 56 . 1 1 7 7 GLN HG3 H 1 2.351 0.004 . . . . . . B 7 GLN HG3 . 30502 1 57 . 1 1 7 7 GLN HE21 H 1 6.818 0.002 . . . . . . B 7 GLN HE21 . 30502 1 58 . 1 1 7 7 GLN HE22 H 1 7.408 0.001 . . . . . . B 7 GLN HE22 . 30502 1 59 . 1 1 7 7 GLN CA C 13 54.560 0.018 . . . . . . B 7 GLN CA . 30502 1 60 . 1 1 7 7 GLN CB C 13 30.511 0.025 . . . . . . B 7 GLN CB . 30502 1 61 . 1 1 7 7 GLN CG C 13 33.771 0.018 . . . . . . B 7 GLN CG . 30502 1 62 . 1 1 7 7 GLN N N 15 123.461 0.056 . . . . . . B 7 GLN N . 30502 1 63 . 1 1 7 7 GLN NE2 N 15 111.623 0.049 . . . . . . B 7 GLN NE2 . 30502 1 64 . 1 1 8 8 HIS H H 1 9.117 0.037 . . . . . . B 8 HIS H . 30502 1 65 . 1 1 8 8 HIS HA H 1 4.558 0.006 . . . . . . B 8 HIS HA . 30502 1 66 . 1 1 8 8 HIS HB2 H 1 2.697 0.024 . . . . . . B 8 HIS HB2 . 30502 1 67 . 1 1 8 8 HIS HB3 H 1 3.197 0.004 . . . . . . B 8 HIS HB3 . 30502 1 68 . 1 1 8 8 HIS HD2 H 1 6.755 0.001 . . . . . . B 8 HIS HD2 . 30502 1 69 . 1 1 8 8 HIS HE1 H 1 6.906 0.000 . . . . . . B 8 HIS HE1 . 30502 1 70 . 1 1 8 8 HIS CA C 13 54.393 0.006 . . . . . . B 8 HIS CA . 30502 1 71 . 1 1 8 8 HIS CB C 13 29.637 0.019 . . . . . . B 8 HIS CB . 30502 1 72 . 1 1 8 8 HIS CD2 C 13 119.740 0.000 . . . . . . B 8 HIS CD2 . 30502 1 73 . 1 1 8 8 HIS N N 15 125.125 0.307 . . . . . . B 8 HIS N . 30502 1 74 . 1 1 9 9 VAL H H 1 7.694 0.016 . . . . . . B 9 VAL H . 30502 1 75 . 1 1 9 9 VAL HA H 1 3.681 0.021 . . . . . . B 9 VAL HA . 30502 1 76 . 1 1 9 9 VAL HB H 1 1.963 0.003 . . . . . . B 9 VAL HB . 30502 1 77 . 1 1 9 9 VAL HG11 H 1 0.967 0.013 . . . . . . B 9 VAL HG11 . 30502 1 78 . 1 1 9 9 VAL HG12 H 1 0.967 0.013 . . . . . . B 9 VAL HG12 . 30502 1 79 . 1 1 9 9 VAL HG13 H 1 0.967 0.013 . . . . . . B 9 VAL HG13 . 30502 1 80 . 1 1 9 9 VAL HG21 H 1 0.890 0.014 . . . . . . B 9 VAL HG21 . 30502 1 81 . 1 1 9 9 VAL HG22 H 1 0.890 0.014 . . . . . . B 9 VAL HG22 . 30502 1 82 . 1 1 9 9 VAL HG23 H 1 0.890 0.014 . . . . . . B 9 VAL HG23 . 30502 1 83 . 1 1 9 9 VAL CA C 13 64.766 0.161 . . . . . . B 9 VAL CA . 30502 1 84 . 1 1 9 9 VAL CB C 13 31.690 0.097 . . . . . . B 9 VAL CB . 30502 1 85 . 1 1 9 9 VAL CG1 C 13 21.572 0.128 . . . . . . B 9 VAL CG1 . 30502 1 86 . 1 1 9 9 VAL CG2 C 13 21.201 0.059 . . . . . . B 9 VAL CG2 . 30502 1 87 . 1 1 9 9 VAL N N 15 122.186 0.005 . . . . . . B 9 VAL N . 30502 1 88 . 1 1 10 10 GLY H H 1 9.516 0.002 . . . . . . B 10 GLY H . 30502 1 89 . 1 1 10 10 GLY HA2 H 1 3.588 0.024 . . . . . . B 10 GLY HA2 . 30502 1 90 . 1 1 10 10 GLY HA3 H 1 3.919 0.016 . . . . . . B 10 GLY HA3 . 30502 1 91 . 1 1 10 10 GLY CA C 13 44.853 0.045 . . . . . . B 10 GLY CA . 30502 1 92 . 1 1 10 10 GLY N N 15 114.977 0.000 . . . . . . B 10 GLY N . 30502 1 93 . 1 1 11 11 PHE H H 1 8.092 0.008 . . . . . . B 11 PHE H . 30502 1 94 . 1 1 11 11 PHE HA H 1 5.384 0.018 . . . . . . B 11 PHE HA . 30502 1 95 . 1 1 11 11 PHE HB2 H 1 2.485 0.004 . . . . . . B 11 PHE HB2 . 30502 1 96 . 1 1 11 11 PHE HB3 H 1 2.944 0.012 . . . . . . B 11 PHE HB3 . 30502 1 97 . 1 1 11 11 PHE HD1 H 1 6.916 0.001 . . . . . . B 11 PHE HD1 . 30502 1 98 . 1 1 11 11 PHE HD2 H 1 6.916 0.001 . . . . . . B 11 PHE HD2 . 30502 1 99 . 1 1 11 11 PHE HE1 H 1 7.213 0.001 . . . . . . B 11 PHE HE1 . 30502 1 100 . 1 1 11 11 PHE HE2 H 1 7.213 0.001 . . . . . . B 11 PHE HE2 . 30502 1 101 . 1 1 11 11 PHE HZ H 1 7.101 0.000 . . . . . . B 11 PHE HZ . 30502 1 102 . 1 1 11 11 PHE CA C 13 57.444 0.055 . . . . . . B 11 PHE CA . 30502 1 103 . 1 1 11 11 PHE CB C 13 42.736 0.056 . . . . . . B 11 PHE CB . 30502 1 104 . 1 1 11 11 PHE CD1 C 13 131.656 0.000 . . . . . . B 11 PHE CD1 . 30502 1 105 . 1 1 11 11 PHE CE1 C 13 131.663 0.000 . . . . . . B 11 PHE CE1 . 30502 1 106 . 1 1 11 11 PHE CZ C 13 129.431 0.000 . . . . . . B 11 PHE CZ . 30502 1 107 . 1 1 11 11 PHE N N 15 117.036 0.053 . . . . . . B 11 PHE N . 30502 1 108 . 1 1 12 12 LYS H H 1 8.741 0.016 . . . . . . B 12 LYS H . 30502 1 109 . 1 1 12 12 LYS HA H 1 5.277 0.007 . . . . . . B 12 LYS HA . 30502 1 110 . 1 1 12 12 LYS HB2 H 1 1.441 0.001 . . . . . . B 12 LYS HB2 . 30502 1 111 . 1 1 12 12 LYS HB3 H 1 1.325 0.008 . . . . . . B 12 LYS HB3 . 30502 1 112 . 1 1 12 12 LYS HG2 H 1 0.991 0.009 . . . . . . B 12 LYS HG2 . 30502 1 113 . 1 1 12 12 LYS HG3 H 1 1.111 0.001 . . . . . . B 12 LYS HG3 . 30502 1 114 . 1 1 12 12 LYS HD2 H 1 1.506 0.004 . . . . . . B 12 LYS HD2 . 30502 1 115 . 1 1 12 12 LYS HE2 H 1 2.921 0.001 . . . . . . B 12 LYS HE2 . 30502 1 116 . 1 1 12 12 LYS CA C 13 52.411 0.058 . . . . . . B 12 LYS CA . 30502 1 117 . 1 1 12 12 LYS CB C 13 38.169 0.025 . . . . . . B 12 LYS CB . 30502 1 118 . 1 1 12 12 LYS CG C 13 23.954 0.027 . . . . . . B 12 LYS CG . 30502 1 119 . 1 1 12 12 LYS CD C 13 29.978 0.077 . . . . . . B 12 LYS CD . 30502 1 120 . 1 1 12 12 LYS CE C 13 41.905 0.040 . . . . . . B 12 LYS CE . 30502 1 121 . 1 1 12 12 LYS N N 15 121.609 0.090 . . . . . . B 12 LYS N . 30502 1 122 . 1 1 13 13 CYS H H 1 8.572 0.011 . . . . . . B 13 CYS H . 30502 1 123 . 1 1 13 13 CYS HA H 1 4.424 0.001 . . . . . . B 13 CYS HA . 30502 1 124 . 1 1 13 13 CYS HB2 H 1 3.409 0.001 . . . . . . B 13 CYS HB2 . 30502 1 125 . 1 1 13 13 CYS HB3 H 1 2.757 0.003 . . . . . . B 13 CYS HB3 . 30502 1 126 . 1 1 13 13 CYS CA C 13 59.080 0.083 . . . . . . B 13 CYS CA . 30502 1 127 . 1 1 13 13 CYS CB C 13 31.550 0.011 . . . . . . B 13 CYS CB . 30502 1 128 . 1 1 13 13 CYS N N 15 125.903 0.025 . . . . . . B 13 CYS N . 30502 1 129 . 1 1 14 14 ASP H H 1 9.559 0.008 . . . . . . B 14 ASP H . 30502 1 130 . 1 1 14 14 ASP HA H 1 4.349 0.013 . . . . . . B 14 ASP HA . 30502 1 131 . 1 1 14 14 ASP HB2 H 1 1.895 0.016 . . . . . . B 14 ASP HB2 . 30502 1 132 . 1 1 14 14 ASP HB3 H 1 2.376 0.010 . . . . . . B 14 ASP HB3 . 30502 1 133 . 1 1 14 14 ASP CA C 13 57.965 0.037 . . . . . . B 14 ASP CA . 30502 1 134 . 1 1 14 14 ASP CB C 13 42.871 0.064 . . . . . . B 14 ASP CB . 30502 1 135 . 1 1 14 14 ASP N N 15 130.920 0.057 . . . . . . B 14 ASP N . 30502 1 136 . 1 1 15 15 ASN H H 1 9.356 0.023 . . . . . . B 15 ASN H . 30502 1 137 . 1 1 15 15 ASN HA H 1 4.965 0.006 . . . . . . B 15 ASN HA . 30502 1 138 . 1 1 15 15 ASN HB2 H 1 3.716 0.001 . . . . . . B 15 ASN HB2 . 30502 1 139 . 1 1 15 15 ASN HB3 H 1 2.523 0.022 . . . . . . B 15 ASN HB3 . 30502 1 140 . 1 1 15 15 ASN HD21 H 1 7.147 0.007 . . . . . . B 15 ASN HD21 . 30502 1 141 . 1 1 15 15 ASN HD22 H 1 8.966 0.001 . . . . . . B 15 ASN HD22 . 30502 1 142 . 1 1 15 15 ASN CA C 13 56.076 0.015 . . . . . . B 15 ASN CA . 30502 1 143 . 1 1 15 15 ASN CB C 13 40.641 0.050 . . . . . . B 15 ASN CB . 30502 1 144 . 1 1 15 15 ASN N N 15 118.275 0.141 . . . . . . B 15 ASN N . 30502 1 145 . 1 1 15 15 ASN ND2 N 15 118.538 0.085 . . . . . . B 15 ASN ND2 . 30502 1 146 . 1 1 16 16 CYS H H 1 8.668 0.004 . . . . . . B 16 CYS H . 30502 1 147 . 1 1 16 16 CYS HA H 1 4.843 0.000 . . . . . . B 16 CYS HA . 30502 1 148 . 1 1 16 16 CYS HB2 H 1 3.250 0.002 . . . . . . B 16 CYS HB2 . 30502 1 149 . 1 1 16 16 CYS HB3 H 1 2.701 0.003 . . . . . . B 16 CYS HB3 . 30502 1 150 . 1 1 16 16 CYS CA C 13 59.797 0.001 . . . . . . B 16 CYS CA . 30502 1 151 . 1 1 16 16 CYS CB C 13 32.439 0.041 . . . . . . B 16 CYS CB . 30502 1 152 . 1 1 16 16 CYS N N 15 118.897 0.090 . . . . . . B 16 CYS N . 30502 1 153 . 1 1 17 17 GLY H H 1 7.642 0.010 . . . . . . B 17 GLY H . 30502 1 154 . 1 1 17 17 GLY HA2 H 1 3.853 0.001 . . . . . . B 17 GLY HA2 . 30502 1 155 . 1 1 17 17 GLY HA3 H 1 4.208 0.001 . . . . . . B 17 GLY HA3 . 30502 1 156 . 1 1 17 17 GLY CA C 13 46.159 0.023 . . . . . . B 17 GLY CA . 30502 1 157 . 1 1 17 17 GLY N N 15 111.762 0.034 . . . . . . B 17 GLY N . 30502 1 158 . 1 1 18 18 ILE H H 1 8.564 0.006 . . . . . . B 18 ILE H . 30502 1 159 . 1 1 18 18 ILE HA H 1 4.117 0.001 . . . . . . B 18 ILE HA . 30502 1 160 . 1 1 18 18 ILE HB H 1 2.073 0.001 . . . . . . B 18 ILE HB . 30502 1 161 . 1 1 18 18 ILE HG12 H 1 1.502 0.001 . . . . . . B 18 ILE HG12 . 30502 1 162 . 1 1 18 18 ILE HG13 H 1 1.315 0.002 . . . . . . B 18 ILE HG13 . 30502 1 163 . 1 1 18 18 ILE HG21 H 1 0.963 0.001 . . . . . . B 18 ILE HG21 . 30502 1 164 . 1 1 18 18 ILE HG22 H 1 0.963 0.001 . . . . . . B 18 ILE HG22 . 30502 1 165 . 1 1 18 18 ILE HG23 H 1 0.963 0.001 . . . . . . B 18 ILE HG23 . 30502 1 166 . 1 1 18 18 ILE HD11 H 1 1.007 0.001 . . . . . . B 18 ILE HD11 . 30502 1 167 . 1 1 18 18 ILE HD12 H 1 1.007 0.001 . . . . . . B 18 ILE HD12 . 30502 1 168 . 1 1 18 18 ILE HD13 H 1 1.007 0.001 . . . . . . B 18 ILE HD13 . 30502 1 169 . 1 1 18 18 ILE CA C 13 62.784 0.023 . . . . . . B 18 ILE CA . 30502 1 170 . 1 1 18 18 ILE CB C 13 38.403 0.009 . . . . . . B 18 ILE CB . 30502 1 171 . 1 1 18 18 ILE CG1 C 13 29.600 0.031 . . . . . . B 18 ILE CG1 . 30502 1 172 . 1 1 18 18 ILE CG2 C 13 18.520 0.008 . . . . . . B 18 ILE CG2 . 30502 1 173 . 1 1 18 18 ILE CD1 C 13 14.397 0.026 . . . . . . B 18 ILE CD1 . 30502 1 174 . 1 1 18 18 ILE N N 15 125.083 0.061 . . . . . . B 18 ILE N . 30502 1 175 . 1 1 19 19 GLU H H 1 7.656 0.002 . . . . . . B 19 GLU H . 30502 1 176 . 1 1 19 19 GLU HA H 1 4.820 0.000 . . . . . . B 19 GLU HA . 30502 1 177 . 1 1 19 19 GLU HB2 H 1 1.783 0.005 . . . . . . B 19 GLU HB2 . 30502 1 178 . 1 1 19 19 GLU HB3 H 1 1.882 0.003 . . . . . . B 19 GLU HB3 . 30502 1 179 . 1 1 19 19 GLU CA C 13 53.119 0.001 . . . . . . B 19 GLU CA . 30502 1 180 . 1 1 19 19 GLU CB C 13 33.202 0.023 . . . . . . B 19 GLU CB . 30502 1 181 . 1 1 19 19 GLU N N 15 122.953 0.014 . . . . . . B 19 GLU N . 30502 1 182 . 1 1 20 20 PRO HA H 1 5.183 0.004 . . . . . . B 20 PRO HA . 30502 1 183 . 1 1 20 20 PRO HB2 H 1 2.013 0.006 . . . . . . B 20 PRO HB2 . 30502 1 184 . 1 1 20 20 PRO HB3 H 1 2.193 0.004 . . . . . . B 20 PRO HB3 . 30502 1 185 . 1 1 20 20 PRO HG2 H 1 2.438 0.001 . . . . . . B 20 PRO HG2 . 30502 1 186 . 1 1 20 20 PRO HG3 H 1 1.821 0.011 . . . . . . B 20 PRO HG3 . 30502 1 187 . 1 1 20 20 PRO HD2 H 1 3.711 0.001 . . . . . . B 20 PRO HD2 . 30502 1 188 . 1 1 20 20 PRO HD3 H 1 3.523 0.007 . . . . . . B 20 PRO HD3 . 30502 1 189 . 1 1 20 20 PRO CA C 13 62.503 0.003 . . . . . . B 20 PRO CA . 30502 1 190 . 1 1 20 20 PRO CB C 13 34.638 0.023 . . . . . . B 20 PRO CB . 30502 1 191 . 1 1 20 20 PRO CG C 13 34.205 0.043 . . . . . . B 20 PRO CG . 30502 1 192 . 1 1 20 20 PRO CD C 13 49.934 0.029 . . . . . . B 20 PRO CD . 30502 1 193 . 1 1 21 21 ILE H H 1 7.010 0.079 . . . . . . B 21 ILE H . 30502 1 194 . 1 1 21 21 ILE HA H 1 3.747 0.003 . . . . . . B 21 ILE HA . 30502 1 195 . 1 1 21 21 ILE HB H 1 1.234 0.012 . . . . . . B 21 ILE HB . 30502 1 196 . 1 1 21 21 ILE HG12 H 1 0.695 0.001 . . . . . . B 21 ILE HG12 . 30502 1 197 . 1 1 21 21 ILE HG13 H 1 1.781 0.002 . . . . . . B 21 ILE HG13 . 30502 1 198 . 1 1 21 21 ILE HG21 H 1 0.673 0.003 . . . . . . B 21 ILE HG21 . 30502 1 199 . 1 1 21 21 ILE HG22 H 1 0.673 0.003 . . . . . . B 21 ILE HG22 . 30502 1 200 . 1 1 21 21 ILE HG23 H 1 0.673 0.003 . . . . . . B 21 ILE HG23 . 30502 1 201 . 1 1 21 21 ILE HD11 H 1 0.369 0.003 . . . . . . B 21 ILE HD11 . 30502 1 202 . 1 1 21 21 ILE HD12 H 1 0.369 0.003 . . . . . . B 21 ILE HD12 . 30502 1 203 . 1 1 21 21 ILE HD13 H 1 0.369 0.003 . . . . . . B 21 ILE HD13 . 30502 1 204 . 1 1 21 21 ILE CA C 13 63.985 0.019 . . . . . . B 21 ILE CA . 30502 1 205 . 1 1 21 21 ILE CB C 13 40.264 0.034 . . . . . . B 21 ILE CB . 30502 1 206 . 1 1 21 21 ILE CG1 C 13 29.744 0.101 . . . . . . B 21 ILE CG1 . 30502 1 207 . 1 1 21 21 ILE CG2 C 13 17.648 0.004 . . . . . . B 21 ILE CG2 . 30502 1 208 . 1 1 21 21 ILE CD1 C 13 13.993 0.030 . . . . . . B 21 ILE CD1 . 30502 1 209 . 1 1 21 21 ILE N N 15 120.240 0.119 . . . . . . B 21 ILE N . 30502 1 210 . 1 1 22 22 GLN H H 1 8.712 0.005 . . . . . . B 22 GLN H . 30502 1 211 . 1 1 22 22 GLN HA H 1 5.167 0.025 . . . . . . B 22 GLN HA . 30502 1 212 . 1 1 22 22 GLN HB2 H 1 1.992 0.024 . . . . . . B 22 GLN HB2 . 30502 1 213 . 1 1 22 22 GLN HB3 H 1 2.112 0.000 . . . . . . B 22 GLN HB3 . 30502 1 214 . 1 1 22 22 GLN HG2 H 1 2.367 0.001 . . . . . . B 22 GLN HG2 . 30502 1 215 . 1 1 22 22 GLN HG3 H 1 2.227 0.003 . . . . . . B 22 GLN HG3 . 30502 1 216 . 1 1 22 22 GLN HE21 H 1 7.633 0.003 . . . . . . B 22 GLN HE21 . 30502 1 217 . 1 1 22 22 GLN HE22 H 1 6.888 0.002 . . . . . . B 22 GLN HE22 . 30502 1 218 . 1 1 22 22 GLN CA C 13 54.508 0.007 . . . . . . B 22 GLN CA . 30502 1 219 . 1 1 22 22 GLN CB C 13 30.852 0.027 . . . . . . B 22 GLN CB . 30502 1 220 . 1 1 22 22 GLN CG C 13 34.034 0.013 . . . . . . B 22 GLN CG . 30502 1 221 . 1 1 22 22 GLN N N 15 129.046 0.083 . . . . . . B 22 GLN N . 30502 1 222 . 1 1 22 22 GLN NE2 N 15 112.064 0.059 . . . . . . B 22 GLN NE2 . 30502 1 223 . 1 1 23 23 GLY H H 1 9.213 0.032 . . . . . . B 23 GLY H . 30502 1 224 . 1 1 23 23 GLY HA2 H 1 3.764 0.001 . . . . . . B 23 GLY HA2 . 30502 1 225 . 1 1 23 23 GLY HA3 H 1 4.464 0.012 . . . . . . B 23 GLY HA3 . 30502 1 226 . 1 1 23 23 GLY CA C 13 44.932 0.017 . . . . . . B 23 GLY CA . 30502 1 227 . 1 1 23 23 GLY N N 15 114.744 0.074 . . . . . . B 23 GLY N . 30502 1 228 . 1 1 24 24 VAL H H 1 8.439 0.006 . . . . . . B 24 VAL H . 30502 1 229 . 1 1 24 24 VAL HA H 1 3.644 0.010 . . . . . . B 24 VAL HA . 30502 1 230 . 1 1 24 24 VAL HB H 1 1.892 0.001 . . . . . . B 24 VAL HB . 30502 1 231 . 1 1 24 24 VAL HG11 H 1 0.574 0.009 . . . . . . B 24 VAL HG11 . 30502 1 232 . 1 1 24 24 VAL HG12 H 1 0.574 0.009 . . . . . . B 24 VAL HG12 . 30502 1 233 . 1 1 24 24 VAL HG13 H 1 0.574 0.009 . . . . . . B 24 VAL HG13 . 30502 1 234 . 1 1 24 24 VAL HG21 H 1 0.036 0.014 . . . . . . B 24 VAL HG21 . 30502 1 235 . 1 1 24 24 VAL HG22 H 1 0.036 0.014 . . . . . . B 24 VAL HG22 . 30502 1 236 . 1 1 24 24 VAL HG23 H 1 0.036 0.014 . . . . . . B 24 VAL HG23 . 30502 1 237 . 1 1 24 24 VAL CA C 13 63.092 0.007 . . . . . . B 24 VAL CA . 30502 1 238 . 1 1 24 24 VAL CB C 13 32.546 0.014 . . . . . . B 24 VAL CB . 30502 1 239 . 1 1 24 24 VAL CG1 C 13 22.449 0.025 . . . . . . B 24 VAL CG1 . 30502 1 240 . 1 1 24 24 VAL CG2 C 13 20.492 0.019 . . . . . . B 24 VAL CG2 . 30502 1 241 . 1 1 24 24 VAL N N 15 126.309 0.056 . . . . . . B 24 VAL N . 30502 1 242 . 1 1 25 25 ARG H H 1 7.668 0.008 . . . . . . B 25 ARG H . 30502 1 243 . 1 1 25 25 ARG HA H 1 4.370 0.011 . . . . . . B 25 ARG HA . 30502 1 244 . 1 1 25 25 ARG HB2 H 1 -0.268 0.075 . . . . . . B 25 ARG HB2 . 30502 1 245 . 1 1 25 25 ARG HB3 H 1 1.068 0.025 . . . . . . B 25 ARG HB3 . 30502 1 246 . 1 1 25 25 ARG CA C 13 53.477 0.022 . . . . . . B 25 ARG CA . 30502 1 247 . 1 1 25 25 ARG CB C 13 30.788 0.189 . . . . . . B 25 ARG CB . 30502 1 248 . 1 1 25 25 ARG N N 15 126.366 0.019 . . . . . . B 25 ARG N . 30502 1 249 . 1 1 26 26 TRP H H 1 9.366 0.001 . . . . . . B 26 TRP H . 30502 1 250 . 1 1 26 26 TRP HA H 1 4.746 0.000 . . . . . . B 26 TRP HA . 30502 1 251 . 1 1 26 26 TRP HB2 H 1 3.166 0.004 . . . . . . B 26 TRP HB2 . 30502 1 252 . 1 1 26 26 TRP HB3 H 1 3.002 0.012 . . . . . . B 26 TRP HB3 . 30502 1 253 . 1 1 26 26 TRP HD1 H 1 6.790 0.000 . . . . . . B 26 TRP HD1 . 30502 1 254 . 1 1 26 26 TRP HE1 H 1 11.004 0.002 . . . . . . B 26 TRP HE1 . 30502 1 255 . 1 1 26 26 TRP HZ2 H 1 7.525 0.000 . . . . . . B 26 TRP HZ2 . 30502 1 256 . 1 1 26 26 TRP HZ3 H 1 7.045 0.000 . . . . . . B 26 TRP HZ3 . 30502 1 257 . 1 1 26 26 TRP HH2 H 1 7.184 0.001 . . . . . . B 26 TRP HH2 . 30502 1 258 . 1 1 26 26 TRP CA C 13 56.091 0.000 . . . . . . B 26 TRP CA . 30502 1 259 . 1 1 26 26 TRP CB C 13 29.588 0.960 . . . . . . B 26 TRP CB . 30502 1 260 . 1 1 26 26 TRP CD1 C 13 126.895 0.000 . . . . . . B 26 TRP CD1 . 30502 1 261 . 1 1 26 26 TRP CZ2 C 13 115.120 0.000 . . . . . . B 26 TRP CZ2 . 30502 1 262 . 1 1 26 26 TRP CZ3 C 13 121.618 0.000 . . . . . . B 26 TRP CZ3 . 30502 1 263 . 1 1 26 26 TRP CH2 C 13 124.014 0.000 . . . . . . B 26 TRP CH2 . 30502 1 264 . 1 1 26 26 TRP N N 15 128.867 0.002 . . . . . . B 26 TRP N . 30502 1 265 . 1 1 26 26 TRP NE1 N 15 131.786 0.061 . . . . . . B 26 TRP NE1 . 30502 1 266 . 1 1 27 27 HIS H H 1 9.227 0.001 . . . . . . B 27 HIS H . 30502 1 267 . 1 1 27 27 HIS HA H 1 5.545 0.002 . . . . . . B 27 HIS HA . 30502 1 268 . 1 1 27 27 HIS HB2 H 1 3.018 0.005 . . . . . . B 27 HIS HB2 . 30502 1 269 . 1 1 27 27 HIS HB3 H 1 2.642 0.001 . . . . . . B 27 HIS HB3 . 30502 1 270 . 1 1 27 27 HIS HD2 H 1 7.274 0.001 . . . . . . B 27 HIS HD2 . 30502 1 271 . 1 1 27 27 HIS CA C 13 53.702 0.017 . . . . . . B 27 HIS CA . 30502 1 272 . 1 1 27 27 HIS CB C 13 32.426 0.036 . . . . . . B 27 HIS CB . 30502 1 273 . 1 1 27 27 HIS CD2 C 13 121.145 0.000 . . . . . . B 27 HIS CD2 . 30502 1 274 . 1 1 27 27 HIS N N 15 124.419 0.035 . . . . . . B 27 HIS N . 30502 1 275 . 1 1 28 28 CYS H H 1 8.438 0.004 . . . . . . B 28 CYS H . 30502 1 276 . 1 1 28 28 CYS HA H 1 4.590 0.006 . . . . . . B 28 CYS HA . 30502 1 277 . 1 1 28 28 CYS HB2 H 1 3.121 0.002 . . . . . . B 28 CYS HB2 . 30502 1 278 . 1 1 28 28 CYS HB3 H 1 2.446 0.004 . . . . . . B 28 CYS HB3 . 30502 1 279 . 1 1 28 28 CYS CA C 13 61.445 0.073 . . . . . . B 28 CYS CA . 30502 1 280 . 1 1 28 28 CYS CB C 13 29.585 0.009 . . . . . . B 28 CYS CB . 30502 1 281 . 1 1 28 28 CYS N N 15 128.645 0.061 . . . . . . B 28 CYS N . 30502 1 282 . 1 1 29 29 GLN H H 1 9.116 0.008 . . . . . . B 29 GLN H . 30502 1 283 . 1 1 29 29 GLN HA H 1 4.465 0.000 . . . . . . B 29 GLN HA . 30502 1 284 . 1 1 29 29 GLN HB2 H 1 2.174 0.001 . . . . . . B 29 GLN HB2 . 30502 1 285 . 1 1 29 29 GLN HB3 H 1 2.054 0.002 . . . . . . B 29 GLN HB3 . 30502 1 286 . 1 1 29 29 GLN HG2 H 1 2.455 0.004 . . . . . . B 29 GLN HG2 . 30502 1 287 . 1 1 29 29 GLN HG3 H 1 2.414 0.004 . . . . . . B 29 GLN HG3 . 30502 1 288 . 1 1 29 29 GLN HE21 H 1 6.835 0.003 . . . . . . B 29 GLN HE21 . 30502 1 289 . 1 1 29 29 GLN HE22 H 1 7.438 0.001 . . . . . . B 29 GLN HE22 . 30502 1 290 . 1 1 29 29 GLN CA C 13 56.901 0.075 . . . . . . B 29 GLN CA . 30502 1 291 . 1 1 29 29 GLN CB C 13 30.994 0.010 . . . . . . B 29 GLN CB . 30502 1 292 . 1 1 29 29 GLN CG C 13 34.311 0.006 . . . . . . B 29 GLN CG . 30502 1 293 . 1 1 29 29 GLN N N 15 127.294 0.018 . . . . . . B 29 GLN N . 30502 1 294 . 1 1 29 29 GLN NE2 N 15 111.625 0.029 . . . . . . B 29 GLN NE2 . 30502 1 295 . 1 1 30 30 ASP H H 1 8.886 0.004 . . . . . . B 30 ASP H . 30502 1 296 . 1 1 30 30 ASP HA H 1 4.701 0.000 . . . . . . B 30 ASP HA . 30502 1 297 . 1 1 30 30 ASP HB2 H 1 1.847 0.004 . . . . . . B 30 ASP HB2 . 30502 1 298 . 1 1 30 30 ASP HB3 H 1 1.243 0.001 . . . . . . B 30 ASP HB3 . 30502 1 299 . 1 1 30 30 ASP CA C 13 55.760 0.000 . . . . . . B 30 ASP CA . 30502 1 300 . 1 1 30 30 ASP CB C 13 43.669 0.061 . . . . . . B 30 ASP CB . 30502 1 301 . 1 1 30 30 ASP N N 15 122.377 0.045 . . . . . . B 30 ASP N . 30502 1 302 . 1 1 31 31 CYS H H 1 7.722 0.008 . . . . . . B 31 CYS H . 30502 1 303 . 1 1 31 31 CYS HA H 1 4.399 0.002 . . . . . . B 31 CYS HA . 30502 1 304 . 1 1 31 31 CYS HB2 H 1 2.852 0.000 . . . . . . B 31 CYS HB2 . 30502 1 305 . 1 1 31 31 CYS HB3 H 1 2.726 0.001 . . . . . . B 31 CYS HB3 . 30502 1 306 . 1 1 31 31 CYS CA C 13 64.784 0.080 . . . . . . B 31 CYS CA . 30502 1 307 . 1 1 31 31 CYS CB C 13 29.201 0.049 . . . . . . B 31 CYS CB . 30502 1 308 . 1 1 31 31 CYS N N 15 126.316 0.033 . . . . . . B 31 CYS N . 30502 1 309 . 1 1 32 32 PRO HG2 H 1 2.167 0.001 . . . . . . B 32 PRO HG2 . 30502 1 310 . 1 1 32 32 PRO HG3 H 1 2.110 0.002 . . . . . . B 32 PRO HG3 . 30502 1 311 . 1 1 32 32 PRO HD2 H 1 3.919 0.001 . . . . . . B 32 PRO HD2 . 30502 1 312 . 1 1 32 32 PRO HD3 H 1 3.662 0.004 . . . . . . B 32 PRO HD3 . 30502 1 313 . 1 1 32 32 PRO CG C 13 27.960 0.004 . . . . . . B 32 PRO CG . 30502 1 314 . 1 1 32 32 PRO CD C 13 50.869 0.041 . . . . . . B 32 PRO CD . 30502 1 315 . 1 1 33 33 PRO HA H 1 4.340 0.000 . . . . . . B 33 PRO HA . 30502 1 316 . 1 1 33 33 PRO HB2 H 1 2.395 0.001 . . . . . . B 33 PRO HB2 . 30502 1 317 . 1 1 33 33 PRO HB3 H 1 2.017 0.000 . . . . . . B 33 PRO HB3 . 30502 1 318 . 1 1 33 33 PRO HG2 H 1 2.093 0.001 . . . . . . B 33 PRO HG2 . 30502 1 319 . 1 1 33 33 PRO HD2 H 1 3.800 0.002 . . . . . . B 33 PRO HD2 . 30502 1 320 . 1 1 33 33 PRO CA C 13 65.081 0.017 . . . . . . B 33 PRO CA . 30502 1 321 . 1 1 33 33 PRO CB C 13 31.949 0.017 . . . . . . B 33 PRO CB . 30502 1 322 . 1 1 33 33 PRO CG C 13 27.486 0.005 . . . . . . B 33 PRO CG . 30502 1 323 . 1 1 33 33 PRO CD C 13 50.684 0.006 . . . . . . B 33 PRO CD . 30502 1 324 . 1 1 34 34 GLU H H 1 9.093 0.002 . . . . . . B 34 GLU H . 30502 1 325 . 1 1 34 34 GLU HA H 1 4.228 0.000 . . . . . . B 34 GLU HA . 30502 1 326 . 1 1 34 34 GLU HB2 H 1 2.092 0.001 . . . . . . B 34 GLU HB2 . 30502 1 327 . 1 1 34 34 GLU HB3 H 1 2.039 0.001 . . . . . . B 34 GLU HB3 . 30502 1 328 . 1 1 34 34 GLU HG2 H 1 2.269 0.003 . . . . . . B 34 GLU HG2 . 30502 1 329 . 1 1 34 34 GLU HG3 H 1 2.306 0.003 . . . . . . B 34 GLU HG3 . 30502 1 330 . 1 1 34 34 GLU CA C 13 58.252 0.009 . . . . . . B 34 GLU CA . 30502 1 331 . 1 1 34 34 GLU CB C 13 28.529 0.007 . . . . . . B 34 GLU CB . 30502 1 332 . 1 1 34 34 GLU CG C 13 36.254 0.085 . . . . . . B 34 GLU CG . 30502 1 333 . 1 1 34 34 GLU N N 15 116.704 0.058 . . . . . . B 34 GLU N . 30502 1 334 . 1 1 35 35 MET H H 1 8.143 0.001 . . . . . . B 35 MET H . 30502 1 335 . 1 1 35 35 MET HA H 1 4.701 0.000 . . . . . . B 35 MET HA . 30502 1 336 . 1 1 35 35 MET HB2 H 1 2.107 0.005 . . . . . . B 35 MET HB2 . 30502 1 337 . 1 1 35 35 MET HB3 H 1 1.899 0.002 . . . . . . B 35 MET HB3 . 30502 1 338 . 1 1 35 35 MET HG2 H 1 2.427 0.001 . . . . . . B 35 MET HG2 . 30502 1 339 . 1 1 35 35 MET HG3 H 1 2.528 0.001 . . . . . . B 35 MET HG3 . 30502 1 340 . 1 1 35 35 MET HE1 H 1 2.137 0.000 . . . . . . B 35 MET HE1 . 30502 1 341 . 1 1 35 35 MET HE2 H 1 2.137 0.000 . . . . . . B 35 MET HE2 . 30502 1 342 . 1 1 35 35 MET HE3 H 1 2.137 0.000 . . . . . . B 35 MET HE3 . 30502 1 343 . 1 1 35 35 MET CA C 13 53.917 0.002 . . . . . . B 35 MET CA . 30502 1 344 . 1 1 35 35 MET CB C 13 34.462 0.058 . . . . . . B 35 MET CB . 30502 1 345 . 1 1 35 35 MET CG C 13 32.171 0.039 . . . . . . B 35 MET CG . 30502 1 346 . 1 1 35 35 MET CE C 13 17.374 0.021 . . . . . . B 35 MET CE . 30502 1 347 . 1 1 35 35 MET N N 15 120.156 0.005 . . . . . . B 35 MET N . 30502 1 348 . 1 1 36 36 SER H H 1 7.936 0.009 . . . . . . B 36 SER H . 30502 1 349 . 1 1 36 36 SER HA H 1 4.328 0.003 . . . . . . B 36 SER HA . 30502 1 350 . 1 1 36 36 SER HB2 H 1 4.022 0.007 . . . . . . B 36 SER HB2 . 30502 1 351 . 1 1 36 36 SER HB3 H 1 3.625 0.004 . . . . . . B 36 SER HB3 . 30502 1 352 . 1 1 36 36 SER CA C 13 58.467 0.048 . . . . . . B 36 SER CA . 30502 1 353 . 1 1 36 36 SER CB C 13 64.031 0.096 . . . . . . B 36 SER CB . 30502 1 354 . 1 1 36 36 SER N N 15 115.145 0.044 . . . . . . B 36 SER N . 30502 1 355 . 1 1 37 37 LEU H H 1 8.604 0.015 . . . . . . B 37 LEU H . 30502 1 356 . 1 1 37 37 LEU HA H 1 4.666 0.000 . . . . . . B 37 LEU HA . 30502 1 357 . 1 1 37 37 LEU HB2 H 1 1.212 0.003 . . . . . . B 37 LEU HB2 . 30502 1 358 . 1 1 37 37 LEU HB3 H 1 1.326 0.003 . . . . . . B 37 LEU HB3 . 30502 1 359 . 1 1 37 37 LEU HG H 1 1.356 0.003 . . . . . . B 37 LEU HG . 30502 1 360 . 1 1 37 37 LEU HD11 H 1 0.544 0.011 . . . . . . B 37 LEU HD11 . 30502 1 361 . 1 1 37 37 LEU HD12 H 1 0.544 0.011 . . . . . . B 37 LEU HD12 . 30502 1 362 . 1 1 37 37 LEU HD13 H 1 0.544 0.011 . . . . . . B 37 LEU HD13 . 30502 1 363 . 1 1 37 37 LEU HD21 H 1 0.349 0.008 . . . . . . B 37 LEU HD21 . 30502 1 364 . 1 1 37 37 LEU HD22 H 1 0.349 0.008 . . . . . . B 37 LEU HD22 . 30502 1 365 . 1 1 37 37 LEU HD23 H 1 0.349 0.008 . . . . . . B 37 LEU HD23 . 30502 1 366 . 1 1 37 37 LEU CA C 13 52.020 0.003 . . . . . . B 37 LEU CA . 30502 1 367 . 1 1 37 37 LEU CB C 13 42.158 0.049 . . . . . . B 37 LEU CB . 30502 1 368 . 1 1 37 37 LEU CG C 13 27.313 0.043 . . . . . . B 37 LEU CG . 30502 1 369 . 1 1 37 37 LEU CD1 C 13 23.172 0.049 . . . . . . B 37 LEU CD1 . 30502 1 370 . 1 1 37 37 LEU CD2 C 13 23.523 0.062 . . . . . . B 37 LEU CD2 . 30502 1 371 . 1 1 38 38 ASP H H 1 8.846 0.017 . . . . . . B 38 ASP H . 30502 1 372 . 1 1 38 38 ASP HA H 1 5.722 0.005 . . . . . . B 38 ASP HA . 30502 1 373 . 1 1 38 38 ASP HB2 H 1 2.121 0.003 . . . . . . B 38 ASP HB2 . 30502 1 374 . 1 1 38 38 ASP HB3 H 1 1.871 0.003 . . . . . . B 38 ASP HB3 . 30502 1 375 . 1 1 38 38 ASP CA C 13 52.021 0.028 . . . . . . B 38 ASP CA . 30502 1 376 . 1 1 38 38 ASP CB C 13 46.855 0.007 . . . . . . B 38 ASP CB . 30502 1 377 . 1 1 38 38 ASP N N 15 120.511 0.079 . . . . . . B 38 ASP N . 30502 1 378 . 1 1 39 39 PHE H H 1 9.517 0.003 . . . . . . B 39 PHE H . 30502 1 379 . 1 1 39 39 PHE HA H 1 6.370 0.001 . . . . . . B 39 PHE HA . 30502 1 380 . 1 1 39 39 PHE HB2 H 1 3.190 0.001 . . . . . . B 39 PHE HB2 . 30502 1 381 . 1 1 39 39 PHE HB3 H 1 2.542 0.001 . . . . . . B 39 PHE HB3 . 30502 1 382 . 1 1 39 39 PHE HD1 H 1 7.139 0.001 . . . . . . B 39 PHE HD1 . 30502 1 383 . 1 1 39 39 PHE HD2 H 1 7.139 0.001 . . . . . . B 39 PHE HD2 . 30502 1 384 . 1 1 39 39 PHE HE1 H 1 6.680 0.001 . . . . . . B 39 PHE HE1 . 30502 1 385 . 1 1 39 39 PHE HE2 H 1 6.680 0.001 . . . . . . B 39 PHE HE2 . 30502 1 386 . 1 1 39 39 PHE HZ H 1 6.805 0.000 . . . . . . B 39 PHE HZ . 30502 1 387 . 1 1 39 39 PHE CA C 13 54.788 0.029 . . . . . . B 39 PHE CA . 30502 1 388 . 1 1 39 39 PHE CB C 13 43.282 0.123 . . . . . . B 39 PHE CB . 30502 1 389 . 1 1 39 39 PHE CD1 C 13 132.194 0.000 . . . . . . B 39 PHE CD1 . 30502 1 390 . 1 1 39 39 PHE CE1 C 13 130.151 0.000 . . . . . . B 39 PHE CE1 . 30502 1 391 . 1 1 39 39 PHE CZ C 13 128.743 0.000 . . . . . . B 39 PHE CZ . 30502 1 392 . 1 1 39 39 PHE N N 15 117.934 0.083 . . . . . . B 39 PHE N . 30502 1 393 . 1 1 40 40 CYS H H 1 9.331 0.001 . . . . . . B 40 CYS H . 30502 1 394 . 1 1 40 40 CYS HA H 1 5.029 0.005 . . . . . . B 40 CYS HA . 30502 1 395 . 1 1 40 40 CYS HB2 H 1 3.684 0.003 . . . . . . B 40 CYS HB2 . 30502 1 396 . 1 1 40 40 CYS HB3 H 1 2.822 0.001 . . . . . . B 40 CYS HB3 . 30502 1 397 . 1 1 40 40 CYS CA C 13 57.669 0.032 . . . . . . B 40 CYS CA . 30502 1 398 . 1 1 40 40 CYS CB C 13 31.995 0.049 . . . . . . B 40 CYS CB . 30502 1 399 . 1 1 40 40 CYS N N 15 121.415 0.082 . . . . . . B 40 CYS N . 30502 1 400 . 1 1 41 41 ASP H H 1 9.582 0.014 . . . . . . B 41 ASP H . 30502 1 401 . 1 1 41 41 ASP HA H 1 4.588 0.000 . . . . . . B 41 ASP HA . 30502 1 402 . 1 1 41 41 ASP HB2 H 1 3.147 0.005 . . . . . . B 41 ASP HB2 . 30502 1 403 . 1 1 41 41 ASP HB3 H 1 2.859 0.000 . . . . . . B 41 ASP HB3 . 30502 1 404 . 1 1 41 41 ASP CA C 13 58.511 0.002 . . . . . . B 41 ASP CA . 30502 1 405 . 1 1 41 41 ASP CB C 13 42.727 0.025 . . . . . . B 41 ASP CB . 30502 1 406 . 1 1 41 41 ASP N N 15 119.150 0.057 . . . . . . B 41 ASP N . 30502 1 407 . 1 1 42 42 SER H H 1 8.606 0.001 . . . . . . B 42 SER H . 30502 1 408 . 1 1 42 42 SER HA H 1 4.349 0.005 . . . . . . B 42 SER HA . 30502 1 409 . 1 1 42 42 SER HB2 H 1 4.146 0.001 . . . . . . B 42 SER HB2 . 30502 1 410 . 1 1 42 42 SER HB3 H 1 4.031 0.000 . . . . . . B 42 SER HB3 . 30502 1 411 . 1 1 42 42 SER CA C 13 61.399 0.020 . . . . . . B 42 SER CA . 30502 1 412 . 1 1 42 42 SER CB C 13 63.198 0.048 . . . . . . B 42 SER CB . 30502 1 413 . 1 1 42 42 SER N N 15 115.155 0.027 . . . . . . B 42 SER N . 30502 1 414 . 1 1 43 43 CYS H H 1 8.066 0.003 . . . . . . B 43 CYS H . 30502 1 415 . 1 1 43 43 CYS HA H 1 4.301 0.004 . . . . . . B 43 CYS HA . 30502 1 416 . 1 1 43 43 CYS HB2 H 1 3.038 0.001 . . . . . . B 43 CYS HB2 . 30502 1 417 . 1 1 43 43 CYS HB3 H 1 3.098 0.005 . . . . . . B 43 CYS HB3 . 30502 1 418 . 1 1 43 43 CYS CA C 13 60.982 0.039 . . . . . . B 43 CYS CA . 30502 1 419 . 1 1 43 43 CYS CB C 13 31.420 0.041 . . . . . . B 43 CYS CB . 30502 1 420 . 1 1 43 43 CYS N N 15 121.455 0.055 . . . . . . B 43 CYS N . 30502 1 421 . 1 1 44 44 SER H H 1 7.475 0.005 . . . . . . B 44 SER H . 30502 1 422 . 1 1 44 44 SER HA H 1 4.591 0.000 . . . . . . B 44 SER HA . 30502 1 423 . 1 1 44 44 SER HB2 H 1 3.228 0.002 . . . . . . B 44 SER HB2 . 30502 1 424 . 1 1 44 44 SER HB3 H 1 2.414 0.006 . . . . . . B 44 SER HB3 . 30502 1 425 . 1 1 44 44 SER CA C 13 58.364 0.002 . . . . . . B 44 SER CA . 30502 1 426 . 1 1 44 44 SER CB C 13 62.074 0.056 . . . . . . B 44 SER CB . 30502 1 427 . 1 1 44 44 SER N N 15 116.271 0.039 . . . . . . B 44 SER N . 30502 1 428 . 1 1 45 45 ASP H H 1 7.673 0.001 . . . . . . B 45 ASP H . 30502 1 429 . 1 1 45 45 ASP HA H 1 4.567 0.018 . . . . . . B 45 ASP HA . 30502 1 430 . 1 1 45 45 ASP HB2 H 1 2.547 0.000 . . . . . . B 45 ASP HB2 . 30502 1 431 . 1 1 45 45 ASP HB3 H 1 2.480 0.021 . . . . . . B 45 ASP HB3 . 30502 1 432 . 1 1 45 45 ASP CA C 13 52.912 0.144 . . . . . . B 45 ASP CA . 30502 1 433 . 1 1 45 45 ASP CB C 13 40.610 0.115 . . . . . . B 45 ASP CB . 30502 1 434 . 1 1 45 45 ASP N N 15 119.436 0.014 . . . . . . B 45 ASP N . 30502 1 435 . 1 1 46 46 CYS H H 1 7.261 0.003 . . . . . . B 46 CYS H . 30502 1 436 . 1 1 46 46 CYS HA H 1 4.270 0.005 . . . . . . B 46 CYS HA . 30502 1 437 . 1 1 46 46 CYS HB2 H 1 2.752 0.001 . . . . . . B 46 CYS HB2 . 30502 1 438 . 1 1 46 46 CYS HB3 H 1 2.630 0.005 . . . . . . B 46 CYS HB3 . 30502 1 439 . 1 1 46 46 CYS CA C 13 58.261 0.029 . . . . . . B 46 CYS CA . 30502 1 440 . 1 1 46 46 CYS CB C 13 28.604 0.036 . . . . . . B 46 CYS CB . 30502 1 441 . 1 1 46 46 CYS N N 15 117.395 0.035 . . . . . . B 46 CYS N . 30502 1 442 . 1 1 47 47 LEU H H 1 8.333 0.002 . . . . . . B 47 LEU H . 30502 1 443 . 1 1 47 47 LEU HA H 1 4.253 0.004 . . . . . . B 47 LEU HA . 30502 1 444 . 1 1 47 47 LEU HB2 H 1 1.623 0.001 . . . . . . B 47 LEU HB2 . 30502 1 445 . 1 1 47 47 LEU HB3 H 1 1.498 0.004 . . . . . . B 47 LEU HB3 . 30502 1 446 . 1 1 47 47 LEU HG H 1 1.487 0.001 . . . . . . B 47 LEU HG . 30502 1 447 . 1 1 47 47 LEU HD11 H 1 0.794 0.002 . . . . . . B 47 LEU HD11 . 30502 1 448 . 1 1 47 47 LEU HD12 H 1 0.794 0.002 . . . . . . B 47 LEU HD12 . 30502 1 449 . 1 1 47 47 LEU HD13 H 1 0.794 0.002 . . . . . . B 47 LEU HD13 . 30502 1 450 . 1 1 47 47 LEU CA C 13 54.856 0.021 . . . . . . B 47 LEU CA . 30502 1 451 . 1 1 47 47 LEU CB C 13 41.255 0.034 . . . . . . B 47 LEU CB . 30502 1 452 . 1 1 47 47 LEU CG C 13 27.045 0.038 . . . . . . B 47 LEU CG . 30502 1 453 . 1 1 47 47 LEU CD1 C 13 24.508 0.032 . . . . . . B 47 LEU CD1 . 30502 1 454 . 1 1 47 47 LEU N N 15 123.153 0.067 . . . . . . B 47 LEU N . 30502 1 455 . 1 1 48 48 HIS H H 1 8.605 0.065 . . . . . . B 48 HIS H . 30502 1 456 . 1 1 48 48 HIS HA H 1 4.613 0.011 . . . . . . B 48 HIS HA . 30502 1 457 . 1 1 48 48 HIS HB2 H 1 3.211 0.031 . . . . . . B 48 HIS HB2 . 30502 1 458 . 1 1 48 48 HIS HB3 H 1 2.998 0.006 . . . . . . B 48 HIS HB3 . 30502 1 459 . 1 1 48 48 HIS HD2 H 1 6.705 0.006 . . . . . . B 48 HIS HD2 . 30502 1 460 . 1 1 48 48 HIS CA C 13 55.725 0.234 . . . . . . B 48 HIS CA . 30502 1 461 . 1 1 48 48 HIS CB C 13 29.978 0.478 . . . . . . B 48 HIS CB . 30502 1 462 . 1 1 48 48 HIS N N 15 125.630 0.289 . . . . . . B 48 HIS N . 30502 1 463 . 1 1 49 49 GLU H H 1 8.317 0.042 . . . . . . B 49 GLU H . 30502 1 464 . 1 1 49 49 GLU HA H 1 4.609 0.032 . . . . . . B 49 GLU HA . 30502 1 465 . 1 1 49 49 GLU HB2 H 1 2.050 0.010 . . . . . . B 49 GLU HB2 . 30502 1 466 . 1 1 49 49 GLU HB3 H 1 1.902 0.012 . . . . . . B 49 GLU HB3 . 30502 1 467 . 1 1 49 49 GLU HG2 H 1 2.354 0.007 . . . . . . B 49 GLU HG2 . 30502 1 468 . 1 1 49 49 GLU HG3 H 1 1.995 0.001 . . . . . . B 49 GLU HG3 . 30502 1 469 . 1 1 49 49 GLU CA C 13 56.098 0.180 . . . . . . B 49 GLU CA . 30502 1 470 . 1 1 49 49 GLU CB C 13 31.986 0.302 . . . . . . B 49 GLU CB . 30502 1 471 . 1 1 49 49 GLU CG C 13 37.333 0.028 . . . . . . B 49 GLU CG . 30502 1 472 . 1 1 49 49 GLU N N 15 122.918 0.316 . . . . . . B 49 GLU N . 30502 1 473 . 1 1 50 50 THR H H 1 9.103 0.009 . . . . . . B 50 THR H . 30502 1 474 . 1 1 50 50 THR HA H 1 4.818 0.007 . . . . . . B 50 THR HA . 30502 1 475 . 1 1 50 50 THR HG21 H 1 1.207 0.001 . . . . . . B 50 THR HG21 . 30502 1 476 . 1 1 50 50 THR HG22 H 1 1.207 0.001 . . . . . . B 50 THR HG22 . 30502 1 477 . 1 1 50 50 THR HG23 H 1 1.207 0.001 . . . . . . B 50 THR HG23 . 30502 1 478 . 1 1 50 50 THR CA C 13 58.800 0.053 . . . . . . B 50 THR CA . 30502 1 479 . 1 1 50 50 THR CB C 13 72.081 0.000 . . . . . . B 50 THR CB . 30502 1 480 . 1 1 50 50 THR CG2 C 13 21.967 0.016 . . . . . . B 50 THR CG2 . 30502 1 481 . 1 1 50 50 THR N N 15 114.788 0.056 . . . . . . B 50 THR N . 30502 1 482 . 1 1 51 51 ASP H H 1 8.781 0.004 . . . . . . B 51 ASP H . 30502 1 483 . 1 1 51 51 ASP HA H 1 4.306 0.000 . . . . . . B 51 ASP HA . 30502 1 484 . 1 1 51 51 ASP HB2 H 1 2.638 0.000 . . . . . . B 51 ASP HB2 . 30502 1 485 . 1 1 51 51 ASP HB3 H 1 2.723 0.000 . . . . . . B 51 ASP HB3 . 30502 1 486 . 1 1 51 51 ASP CA C 13 56.925 0.004 . . . . . . B 51 ASP CA . 30502 1 487 . 1 1 51 51 ASP CB C 13 39.751 0.001 . . . . . . B 51 ASP CB . 30502 1 488 . 1 1 51 51 ASP N N 15 117.369 0.048 . . . . . . B 51 ASP N . 30502 1 489 . 1 1 52 52 ILE H H 1 7.690 0.003 . . . . . . B 52 ILE H . 30502 1 490 . 1 1 52 52 ILE HA H 1 4.186 0.001 . . . . . . B 52 ILE HA . 30502 1 491 . 1 1 52 52 ILE HB H 1 1.730 0.002 . . . . . . B 52 ILE HB . 30502 1 492 . 1 1 52 52 ILE HG12 H 1 1.535 0.003 . . . . . . B 52 ILE HG12 . 30502 1 493 . 1 1 52 52 ILE HG13 H 1 1.219 0.000 . . . . . . B 52 ILE HG13 . 30502 1 494 . 1 1 52 52 ILE HG21 H 1 1.195 0.000 . . . . . . B 52 ILE HG21 . 30502 1 495 . 1 1 52 52 ILE HG22 H 1 1.195 0.000 . . . . . . B 52 ILE HG22 . 30502 1 496 . 1 1 52 52 ILE HG23 H 1 1.195 0.000 . . . . . . B 52 ILE HG23 . 30502 1 497 . 1 1 52 52 ILE HD11 H 1 0.879 0.001 . . . . . . B 52 ILE HD11 . 30502 1 498 . 1 1 52 52 ILE HD12 H 1 0.879 0.001 . . . . . . B 52 ILE HD12 . 30502 1 499 . 1 1 52 52 ILE HD13 H 1 0.879 0.001 . . . . . . B 52 ILE HD13 . 30502 1 500 . 1 1 52 52 ILE CA C 13 61.122 0.008 . . . . . . B 52 ILE CA . 30502 1 501 . 1 1 52 52 ILE CB C 13 40.485 0.008 . . . . . . B 52 ILE CB . 30502 1 502 . 1 1 52 52 ILE CG1 C 13 27.654 0.036 . . . . . . B 52 ILE CG1 . 30502 1 503 . 1 1 52 52 ILE CG2 C 13 18.602 0.011 . . . . . . B 52 ILE CG2 . 30502 1 504 . 1 1 52 52 ILE CD1 C 13 12.427 0.011 . . . . . . B 52 ILE CD1 . 30502 1 505 . 1 1 52 52 ILE N N 15 115.728 0.049 . . . . . . B 52 ILE N . 30502 1 506 . 1 1 53 53 HIS H H 1 7.980 0.002 . . . . . . B 53 HIS H . 30502 1 507 . 1 1 53 53 HIS HA H 1 4.125 0.007 . . . . . . B 53 HIS HA . 30502 1 508 . 1 1 53 53 HIS HB2 H 1 2.807 0.001 . . . . . . B 53 HIS HB2 . 30502 1 509 . 1 1 53 53 HIS HB3 H 1 3.126 0.007 . . . . . . B 53 HIS HB3 . 30502 1 510 . 1 1 53 53 HIS HD2 H 1 7.695 0.001 . . . . . . B 53 HIS HD2 . 30502 1 511 . 1 1 53 53 HIS HE1 H 1 8.320 0.001 . . . . . . B 53 HIS HE1 . 30502 1 512 . 1 1 53 53 HIS CA C 13 56.733 0.021 . . . . . . B 53 HIS CA . 30502 1 513 . 1 1 53 53 HIS CB C 13 30.905 0.022 . . . . . . B 53 HIS CB . 30502 1 514 . 1 1 53 53 HIS CD2 C 13 121.131 0.000 . . . . . . B 53 HIS CD2 . 30502 1 515 . 1 1 53 53 HIS CE1 C 13 140.917 0.000 . . . . . . B 53 HIS CE1 . 30502 1 516 . 1 1 53 53 HIS N N 15 119.989 0.022 . . . . . . B 53 HIS N . 30502 1 517 . 1 1 54 54 LYS HA H 1 4.552 0.011 . . . . . . B 54 LYS HA . 30502 1 518 . 1 1 54 54 LYS HB2 H 1 1.811 0.000 . . . . . . B 54 LYS HB2 . 30502 1 519 . 1 1 54 54 LYS HB3 H 1 1.318 0.005 . . . . . . B 54 LYS HB3 . 30502 1 520 . 1 1 54 54 LYS HG2 H 1 1.000 0.002 . . . . . . B 54 LYS HG2 . 30502 1 521 . 1 1 54 54 LYS HG3 H 1 1.350 0.000 . . . . . . B 54 LYS HG3 . 30502 1 522 . 1 1 54 54 LYS HD2 H 1 1.590 0.043 . . . . . . B 54 LYS HD2 . 30502 1 523 . 1 1 54 54 LYS HD3 H 1 1.444 0.001 . . . . . . B 54 LYS HD3 . 30502 1 524 . 1 1 54 54 LYS HE2 H 1 2.692 0.000 . . . . . . B 54 LYS HE2 . 30502 1 525 . 1 1 54 54 LYS HE3 H 1 2.876 0.002 . . . . . . B 54 LYS HE3 . 30502 1 526 . 1 1 54 54 LYS CA C 13 52.023 0.055 . . . . . . B 54 LYS CA . 30502 1 527 . 1 1 54 54 LYS CB C 13 35.258 0.047 . . . . . . B 54 LYS CB . 30502 1 528 . 1 1 54 54 LYS CG C 13 23.601 0.009 . . . . . . B 54 LYS CG . 30502 1 529 . 1 1 54 54 LYS CD C 13 27.630 0.247 . . . . . . B 54 LYS CD . 30502 1 530 . 1 1 54 54 LYS CE C 13 42.559 0.027 . . . . . . B 54 LYS CE . 30502 1 531 . 1 1 55 55 GLU H H 1 9.312 0.015 . . . . . . B 55 GLU H . 30502 1 532 . 1 1 55 55 GLU HA H 1 3.905 0.004 . . . . . . B 55 GLU HA . 30502 1 533 . 1 1 55 55 GLU HB2 H 1 1.875 0.005 . . . . . . B 55 GLU HB2 . 30502 1 534 . 1 1 55 55 GLU HB3 H 1 1.999 0.003 . . . . . . B 55 GLU HB3 . 30502 1 535 . 1 1 55 55 GLU CA C 13 58.537 0.032 . . . . . . B 55 GLU CA . 30502 1 536 . 1 1 55 55 GLU CB C 13 29.324 0.055 . . . . . . B 55 GLU CB . 30502 1 537 . 1 1 55 55 GLU N N 15 119.556 0.043 . . . . . . B 55 GLU N . 30502 1 538 . 1 1 56 56 ASP H H 1 7.911 0.001 . . . . . . B 56 ASP H . 30502 1 539 . 1 1 56 56 ASP HA H 1 4.485 0.001 . . . . . . B 56 ASP HA . 30502 1 540 . 1 1 56 56 ASP HB2 H 1 2.548 0.003 . . . . . . B 56 ASP HB2 . 30502 1 541 . 1 1 56 56 ASP HB3 H 1 2.847 0.002 . . . . . . B 56 ASP HB3 . 30502 1 542 . 1 1 56 56 ASP CA C 13 53.314 0.028 . . . . . . B 56 ASP CA . 30502 1 543 . 1 1 56 56 ASP CB C 13 39.688 0.036 . . . . . . B 56 ASP CB . 30502 1 544 . 1 1 56 56 ASP N N 15 114.104 0.023 . . . . . . B 56 ASP N . 30502 1 545 . 1 1 57 57 HIS H H 1 7.704 0.005 . . . . . . B 57 HIS H . 30502 1 546 . 1 1 57 57 HIS HA H 1 4.691 0.000 . . . . . . B 57 HIS HA . 30502 1 547 . 1 1 57 57 HIS HB2 H 1 3.988 0.004 . . . . . . B 57 HIS HB2 . 30502 1 548 . 1 1 57 57 HIS HB3 H 1 3.109 0.005 . . . . . . B 57 HIS HB3 . 30502 1 549 . 1 1 57 57 HIS HD2 H 1 7.107 0.000 . . . . . . B 57 HIS HD2 . 30502 1 550 . 1 1 57 57 HIS HE1 H 1 8.171 0.000 . . . . . . B 57 HIS HE1 . 30502 1 551 . 1 1 57 57 HIS CA C 13 55.986 0.001 . . . . . . B 57 HIS CA . 30502 1 552 . 1 1 57 57 HIS CB C 13 31.837 0.011 . . . . . . B 57 HIS CB . 30502 1 553 . 1 1 57 57 HIS CD2 C 13 117.634 0.000 . . . . . . B 57 HIS CD2 . 30502 1 554 . 1 1 57 57 HIS CE1 C 13 140.143 0.000 . . . . . . B 57 HIS CE1 . 30502 1 555 . 1 1 57 57 HIS N N 15 120.790 0.001 . . . . . . B 57 HIS N . 30502 1 556 . 1 1 58 58 GLN H H 1 9.292 0.007 . . . . . . B 58 GLN H . 30502 1 557 . 1 1 58 58 GLN HA H 1 4.474 0.005 . . . . . . B 58 GLN HA . 30502 1 558 . 1 1 58 58 GLN HB2 H 1 2.051 0.005 . . . . . . B 58 GLN HB2 . 30502 1 559 . 1 1 58 58 GLN HG2 H 1 2.404 0.004 . . . . . . B 58 GLN HG2 . 30502 1 560 . 1 1 58 58 GLN HG3 H 1 2.331 0.001 . . . . . . B 58 GLN HG3 . 30502 1 561 . 1 1 58 58 GLN HE21 H 1 7.777 0.001 . . . . . . B 58 GLN HE21 . 30502 1 562 . 1 1 58 58 GLN HE22 H 1 6.853 0.000 . . . . . . B 58 GLN HE22 . 30502 1 563 . 1 1 58 58 GLN CA C 13 55.344 0.045 . . . . . . B 58 GLN CA . 30502 1 564 . 1 1 58 58 GLN CB C 13 30.658 0.087 . . . . . . B 58 GLN CB . 30502 1 565 . 1 1 58 58 GLN CG C 13 34.278 0.042 . . . . . . B 58 GLN CG . 30502 1 566 . 1 1 58 58 GLN N N 15 124.209 0.023 . . . . . . B 58 GLN N . 30502 1 567 . 1 1 58 58 GLN NE2 N 15 113.370 0.007 . . . . . . B 58 GLN NE2 . 30502 1 568 . 1 1 59 59 LEU H H 1 8.699 0.003 . . . . . . B 59 LEU H . 30502 1 569 . 1 1 59 59 LEU HA H 1 5.138 0.000 . . . . . . B 59 LEU HA . 30502 1 570 . 1 1 59 59 LEU HB2 H 1 1.474 0.005 . . . . . . B 59 LEU HB2 . 30502 1 571 . 1 1 59 59 LEU HB3 H 1 2.139 0.002 . . . . . . B 59 LEU HB3 . 30502 1 572 . 1 1 59 59 LEU HG H 1 1.962 0.003 . . . . . . B 59 LEU HG . 30502 1 573 . 1 1 59 59 LEU HD21 H 1 0.928 0.004 . . . . . . B 59 LEU HD21 . 30502 1 574 . 1 1 59 59 LEU HD22 H 1 0.928 0.004 . . . . . . B 59 LEU HD22 . 30502 1 575 . 1 1 59 59 LEU HD23 H 1 0.928 0.004 . . . . . . B 59 LEU HD23 . 30502 1 576 . 1 1 59 59 LEU CA C 13 53.246 0.003 . . . . . . B 59 LEU CA . 30502 1 577 . 1 1 59 59 LEU CB C 13 44.849 0.075 . . . . . . B 59 LEU CB . 30502 1 578 . 1 1 59 59 LEU CG C 13 27.352 0.015 . . . . . . B 59 LEU CG . 30502 1 579 . 1 1 59 59 LEU CD2 C 13 22.300 0.060 . . . . . . B 59 LEU CD2 . 30502 1 580 . 1 1 59 59 LEU N N 15 122.965 0.084 . . . . . . B 59 LEU N . 30502 1 581 . 1 1 60 60 GLU H H 1 9.365 0.012 . . . . . . B 60 GLU H . 30502 1 582 . 1 1 60 60 GLU HA H 1 5.181 0.011 . . . . . . B 60 GLU HA . 30502 1 583 . 1 1 60 60 GLU HB2 H 1 2.070 0.006 . . . . . . B 60 GLU HB2 . 30502 1 584 . 1 1 60 60 GLU HB3 H 1 1.997 0.003 . . . . . . B 60 GLU HB3 . 30502 1 585 . 1 1 60 60 GLU HG2 H 1 2.330 0.013 . . . . . . B 60 GLU HG2 . 30502 1 586 . 1 1 60 60 GLU HG3 H 1 2.262 0.014 . . . . . . B 60 GLU HG3 . 30502 1 587 . 1 1 60 60 GLU CA C 13 51.899 0.004 . . . . . . B 60 GLU CA . 30502 1 588 . 1 1 60 60 GLU CB C 13 32.370 0.186 . . . . . . B 60 GLU CB . 30502 1 589 . 1 1 60 60 GLU CG C 13 34.752 0.243 . . . . . . B 60 GLU CG . 30502 1 590 . 1 1 60 60 GLU N N 15 123.282 0.094 . . . . . . B 60 GLU N . 30502 1 591 . 1 1 61 61 PRO HA H 1 3.528 0.007 . . . . . . B 61 PRO HA . 30502 1 592 . 1 1 61 61 PRO HB2 H 1 0.533 0.004 . . . . . . B 61 PRO HB2 . 30502 1 593 . 1 1 61 61 PRO HB3 H 1 -0.457 0.001 . . . . . . B 61 PRO HB3 . 30502 1 594 . 1 1 61 61 PRO HG2 H 1 2.031 0.007 . . . . . . B 61 PRO HG2 . 30502 1 595 . 1 1 61 61 PRO HG3 H 1 1.719 0.010 . . . . . . B 61 PRO HG3 . 30502 1 596 . 1 1 61 61 PRO HD2 H 1 3.731 0.001 . . . . . . B 61 PRO HD2 . 30502 1 597 . 1 1 61 61 PRO HD3 H 1 3.686 0.004 . . . . . . B 61 PRO HD3 . 30502 1 598 . 1 1 61 61 PRO CA C 13 61.659 0.004 . . . . . . B 61 PRO CA . 30502 1 599 . 1 1 61 61 PRO CB C 13 29.836 0.020 . . . . . . B 61 PRO CB . 30502 1 600 . 1 1 61 61 PRO CG C 13 26.462 0.054 . . . . . . B 61 PRO CG . 30502 1 601 . 1 1 61 61 PRO CD C 13 50.265 0.048 . . . . . . B 61 PRO CD . 30502 1 602 . 1 1 62 62 ILE H H 1 8.736 0.001 . . . . . . B 62 ILE H . 30502 1 603 . 1 1 62 62 ILE HA H 1 3.963 0.001 . . . . . . B 62 ILE HA . 30502 1 604 . 1 1 62 62 ILE HB H 1 1.539 0.004 . . . . . . B 62 ILE HB . 30502 1 605 . 1 1 62 62 ILE HG12 H 1 1.159 0.001 . . . . . . B 62 ILE HG12 . 30502 1 606 . 1 1 62 62 ILE HG13 H 1 1.022 0.002 . . . . . . B 62 ILE HG13 . 30502 1 607 . 1 1 62 62 ILE HG21 H 1 0.862 0.006 . . . . . . B 62 ILE HG21 . 30502 1 608 . 1 1 62 62 ILE HG22 H 1 0.862 0.006 . . . . . . B 62 ILE HG22 . 30502 1 609 . 1 1 62 62 ILE HG23 H 1 0.862 0.006 . . . . . . B 62 ILE HG23 . 30502 1 610 . 1 1 62 62 ILE HD11 H 1 0.461 0.001 . . . . . . B 62 ILE HD11 . 30502 1 611 . 1 1 62 62 ILE HD12 H 1 0.461 0.001 . . . . . . B 62 ILE HD12 . 30502 1 612 . 1 1 62 62 ILE HD13 H 1 0.461 0.001 . . . . . . B 62 ILE HD13 . 30502 1 613 . 1 1 62 62 ILE CA C 13 60.472 0.020 . . . . . . B 62 ILE CA . 30502 1 614 . 1 1 62 62 ILE CB C 13 38.113 0.011 . . . . . . B 62 ILE CB . 30502 1 615 . 1 1 62 62 ILE CG1 C 13 26.724 0.056 . . . . . . B 62 ILE CG1 . 30502 1 616 . 1 1 62 62 ILE CG2 C 13 17.672 0.086 . . . . . . B 62 ILE CG2 . 30502 1 617 . 1 1 62 62 ILE CD1 C 13 12.109 0.001 . . . . . . B 62 ILE CD1 . 30502 1 618 . 1 1 62 62 ILE N N 15 124.642 0.016 . . . . . . B 62 ILE N . 30502 1 619 . 1 1 63 63 TYR H H 1 8.540 0.000 . . . . . . B 63 TYR H . 30502 1 620 . 1 1 63 63 TYR HA H 1 4.383 0.003 . . . . . . B 63 TYR HA . 30502 1 621 . 1 1 63 63 TYR HB2 H 1 3.101 0.004 . . . . . . B 63 TYR HB2 . 30502 1 622 . 1 1 63 63 TYR HB3 H 1 2.696 0.000 . . . . . . B 63 TYR HB3 . 30502 1 623 . 1 1 63 63 TYR HD1 H 1 7.033 0.001 . . . . . . B 63 TYR HD1 . 30502 1 624 . 1 1 63 63 TYR HD2 H 1 7.033 0.001 . . . . . . B 63 TYR HD2 . 30502 1 625 . 1 1 63 63 TYR HE1 H 1 6.656 0.001 . . . . . . B 63 TYR HE1 . 30502 1 626 . 1 1 63 63 TYR HE2 H 1 6.656 0.001 . . . . . . B 63 TYR HE2 . 30502 1 627 . 1 1 63 63 TYR CA C 13 59.153 0.008 . . . . . . B 63 TYR CA . 30502 1 628 . 1 1 63 63 TYR CB C 13 39.600 0.041 . . . . . . B 63 TYR CB . 30502 1 629 . 1 1 63 63 TYR CD1 C 13 133.045 0.000 . . . . . . B 63 TYR CD1 . 30502 1 630 . 1 1 63 63 TYR CE1 C 13 118.023 0.000 . . . . . . B 63 TYR CE1 . 30502 1 631 . 1 1 63 63 TYR N N 15 125.599 0.119 . . . . . . B 63 TYR N . 30502 1 632 . 1 1 64 64 ARG H H 1 7.439 0.006 . . . . . . B 64 ARG H . 30502 1 633 . 1 1 64 64 ARG HA H 1 4.082 0.001 . . . . . . B 64 ARG HA . 30502 1 634 . 1 1 64 64 ARG HB2 H 1 1.632 0.002 . . . . . . B 64 ARG HB2 . 30502 1 635 . 1 1 64 64 ARG HB3 H 1 1.795 0.001 . . . . . . B 64 ARG HB3 . 30502 1 636 . 1 1 64 64 ARG HG2 H 1 1.451 0.003 . . . . . . B 64 ARG HG2 . 30502 1 637 . 1 1 64 64 ARG HG3 H 1 1.394 0.004 . . . . . . B 64 ARG HG3 . 30502 1 638 . 1 1 64 64 ARG HD2 H 1 3.104 0.001 . . . . . . B 64 ARG HD2 . 30502 1 639 . 1 1 64 64 ARG CA C 13 56.880 0.025 . . . . . . B 64 ARG CA . 30502 1 640 . 1 1 64 64 ARG CB C 13 32.000 0.032 . . . . . . B 64 ARG CB . 30502 1 641 . 1 1 64 64 ARG CG C 13 26.663 0.031 . . . . . . B 64 ARG CG . 30502 1 642 . 1 1 64 64 ARG CD C 13 43.447 0.005 . . . . . . B 64 ARG CD . 30502 1 643 . 1 1 64 64 ARG N N 15 122.016 0.171 . . . . . . B 64 ARG N . 30502 1 644 . 2 2 1 1 ALA HA H 1 4.193 0.002 . . . . . . A 65 ALA HA . 30502 1 645 . 2 2 1 1 ALA HB1 H 1 1.522 0.007 . . . . . . A 65 ALA HB1 . 30502 1 646 . 2 2 1 1 ALA HB2 H 1 1.522 0.007 . . . . . . A 65 ALA HB2 . 30502 1 647 . 2 2 1 1 ALA HB3 H 1 1.522 0.007 . . . . . . A 65 ALA HB3 . 30502 1 648 . 2 2 2 2 ARG HA H 1 4.488 0.007 . . . . . . A 66 ARG HA . 30502 1 649 . 2 2 2 2 ARG HB2 H 1 1.810 0.015 . . . . . . A 66 ARG HB2 . 30502 1 650 . 2 2 2 2 ARG HG2 H 1 1.557 0.002 . . . . . . A 66 ARG HG2 . 30502 1 651 . 2 2 2 2 ARG HD2 H 1 3.139 0.007 . . . . . . A 66 ARG HD2 . 30502 1 652 . 2 2 3 3 THR HA H 1 4.327 0.005 . . . . . . A 67 THR HA . 30502 1 653 . 2 2 3 3 THR HB H 1 4.177 0.006 . . . . . . A 67 THR HB . 30502 1 654 . 2 2 3 3 THR HG21 H 1 1.144 0.005 . . . . . . A 67 THR HG21 . 30502 1 655 . 2 2 3 3 THR HG22 H 1 1.144 0.005 . . . . . . A 67 THR HG22 . 30502 1 656 . 2 2 3 3 THR HG23 H 1 1.144 0.005 . . . . . . A 67 THR HG23 . 30502 1 657 . 2 2 4 4 ALY HCA H 1 4.343 0.000 . . . . . . A 68 ALY HCA . 30502 1 658 . 2 2 4 4 ALY HD2 H 1 1.673 0.001 . . . . . . A 68 ALY HD2 . 30502 1 659 . 2 2 4 4 ALY HE2 H 1 2.956 0.005 . . . . . . A 68 ALY HE2 . 30502 1 660 . 2 2 4 4 ALY HG2 H 1 1.410 0.008 . . . . . . A 68 ALY HG2 . 30502 1 661 . 2 2 6 6 THR HA H 1 4.297 0.000 . . . . . . A 70 THR HA . 30502 1 662 . 2 2 6 6 THR HB H 1 4.184 0.000 . . . . . . A 70 THR HB . 30502 1 663 . 2 2 6 6 THR HG21 H 1 1.184 0.000 . . . . . . A 70 THR HG21 . 30502 1 664 . 2 2 6 6 THR HG22 H 1 1.184 0.000 . . . . . . A 70 THR HG22 . 30502 1 665 . 2 2 6 6 THR HG23 H 1 1.184 0.000 . . . . . . A 70 THR HG23 . 30502 1 stop_ save_